# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Aug 11 14:41:54 2021
#   Inital geometry file: a 302 line input string
#   Ligand name: (4S,7R,18Z)-4-hydroxy-N,N,N-trimethyl-7-[(9Z)-octadec-9-enoyloxy]-10-oxo-3,5,9-trioxa-4-phosphaheptacos-18-en-1-aminium 4-oxide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO[P@](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 PCW  PCW  '(4S,7R,18Z)-4-hydroxy-N,N,N-trimethyl-7-[(9Z)-octadec-9-enoyloxy]-10-oxo-3,5,9-trioxa-4-phosphaheptacos-18-en-1-aminium 4-oxide'  ligand  139  54  .  2022-03-23  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_PCW
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 PCW  C1    C  CH2   0  -0.235   7.8055  17.8039   2.5212
 PCW  C2    C  CH1   0  -0.051   7.6937  18.1212   3.9994
 PCW  C3    C  CH2   0  -0.205   6.5224  19.0402   4.2967
 PCW  C4    C  CH2   0  -0.256   4.9449  15.1553   3.7466
 PCW  C5    C  CH2   0  -0.336   3.8250  14.2044   3.3946
 PCW  C6    C  CH3   0  -0.548   2.7711  12.0390   3.3600
 PCW  C7    C  CH3   0  -0.546   5.1443  12.1551   2.8975
 PCW  C8    C  CH3   0  -0.555   4.3211  12.5447   5.1528
 PCW  C11   C  C     0   0.591   7.3373  20.5365   5.9332
 PCW  C12   C  CH2   0  -0.589   7.2180  20.9637   7.3707
 PCW  C13   C  CH2   0  -0.440   8.5443  21.3916   7.9989
 PCW  C14   C  CH2   0  -0.448   9.3848  20.2451   8.5554
 PCW  C15   C  CH2   0  -0.462   9.7000  19.1283   7.5674
 PCW  C16   C  CH2   0  -0.433  10.6620  18.0596   8.0866
 PCW  C17   C  CH2   0  -0.431  12.1272  18.5042   8.1875
 PCW  C18   C  CH2   0  -0.506  12.5755  19.0310   9.5544
 PCW  C19   C  C1    0  -0.200  14.0222  19.4160   9.5371
 PCW  C20   C  C1    0  -0.229  14.5163  20.6528   9.4898
 PCW  C21   C  CH2   0  -0.502  13.7272  21.9358   9.4836
 PCW  C22   C  CH2   0  -0.423  12.9697  22.1965   8.1768
 PCW  C23   C  CH2   0  -0.416  13.8707  22.2446   6.9487
 PCW  C24   C  CH2   0  -0.420  13.1344  22.5313   5.6411
 PCW  C25   C  CH2   0  -0.442  12.1209  21.4592   5.2541
 PCW  C26   C  CH2   0  -0.406  11.4122  21.7025   3.9251
 PCW  C27   C  CH2   0  -0.424  12.3114  21.6214   2.6965
 PCW  C28   C  CH3   0  -0.659  11.5296  21.7773   1.3990
 PCW  C32   C  CH2   0  -0.552   8.2344  15.0511   6.0048
 PCW  C33   C  CH2   0  -0.454   7.6750  15.4486   7.3792
 PCW  C34   C  CH2   0  -0.444   6.1753  15.7186   7.4297
 PCW  C35   C  CH2   0  -0.417   5.6984  16.1278   8.8223
 PCW  C36   C  CH2   0  -0.431   6.0565  17.5671   9.1733
 PCW  C37   C  CH2   0  -0.405   5.7385  17.9504  10.6121
 PCW  C38   C  CH2   0  -0.501   5.9910  19.4376  10.8726
 PCW  C39   C  C1    0  -0.204   5.8319  19.8110  12.3120
 PCW  C40   C  C1    0  -0.210   6.7910  20.2165  13.1439
 PCW  C41   C  CH2   0  -0.500   8.2458  20.3887  12.8324
 PCW  C42   C  CH2   0  -0.415   9.1039  19.3089  13.4975
 PCW  C43   C  CH2   0  -0.428  10.5767  19.3591  13.1028
 PCW  C44   C  CH2   0  -0.416  11.2853  20.6644  13.4436
 PCW  C45   C  CH2   0  -0.435  12.7871  20.6055  13.1901
 PCW  C46   C  CH2   0  -0.419  13.4858  21.9308  13.4673
 PCW  C47   C  CH2   0  -0.433  14.9803  21.9325  13.1599
 PCW  C48   C  CH3   0  -0.667  15.7940  20.9766  14.0231
 PCW  N     N  NT    1  -0.384   4.0388  12.7485   3.7055
 PCW  O2    O  O2    0  -0.457   7.5051  16.9431   4.7876
 PCW  O3    O  O2    0  -0.455   6.5463  19.4995   5.6447
 PCW  O11   O  O     0  -0.434   8.0311  21.0807   5.1123
 PCW  O31   O  O     0  -0.441   9.6867  16.4807   4.7342
 PCW  O1P   O  OH1   0  -0.733   7.5148  15.2378   0.9064
 PCW  O2P   O  O     0  -0.681   5.0124  15.8489   0.7052
 PCW  O3P   O  O2    0  -0.575   6.5638  17.3563   1.9754
 PCW  O4P   O  O2    0  -0.593   6.0995  15.0118   2.9210
 PCW  P     P  P     0   1.497   6.2097  15.8590   1.5605
 PCW  H11   H  HCH2  0   0.278   8.0664  18.7207   1.9910
 PCW  H12   H  HCH2  0   0.268   8.6109  17.0900   2.3411
 PCW  H2    H  HCH1  0   0.280   8.6313  18.6091   4.2796
 PCW  H31   H  HCH2  0   0.262   6.5279  19.8775   3.5965
 PCW  H32   H  HCH2  0   0.273   5.5743  18.5157   4.1870
 PCW  H41   H  HCH2  0   0.295   4.5210  16.1602   3.6761
 PCW  H42   H  HCH2  0   0.272   5.2739  15.0421   4.7776
 PCW  H51   H  HCH2  0   0.323   2.9492  14.5128   3.9659
 PCW  H52   H  HCH2  0   0.320   3.5720  14.2736   2.3374
 PCW  H61   H  HCH3  0   0.299   2.8782  10.9854   3.6006
 PCW  H62   H  HCH3  0   0.299   1.9519  12.4671   3.9311
 PCW  H63   H  HCH3  0   0.300   2.5787  12.1561   2.2971
 PCW  H71   H  HCH3  0   0.300   5.1347  11.0787   3.0447
 PCW  H72   H  HCH3  0   0.295   4.9830  12.3802   1.8467
 PCW  H73   H  HCH3  0   0.295   6.1004  12.5495   3.2218
 PCW  H81   H  HCH3  0   0.310   4.3573  11.4780   5.3552
 PCW  H82   H  HCH3  0   0.278   5.2828  12.9788   5.4090
 PCW  H83   H  HCH3  0   0.304   3.5334  13.0051   5.7436
 PCW  H121  H  HCH2  0   0.295   6.5286  21.8145   7.3712
 PCW  H122  H  HCH2  0   0.266   6.7339  20.1838   7.9596
 PCW  H131  H  HCH2  0   0.238   9.1272  21.9585   7.2685
 PCW  H132  H  HCH2  0   0.245   8.3306  22.0861   8.8134
 PCW  H141  H  HCH2  0   0.234  10.3097  20.6773   8.9431
 PCW  H142  H  HCH2  0   0.217   8.8758  19.8139   9.4258
 PCW  H151  H  HCH2  0   0.215   8.7644  18.6371   7.2752
 PCW  H152  H  HCH2  0   0.229  10.1168  19.5529   6.6470
 PCW  H161  H  HCH2  0   0.215  10.3135  17.6782   9.0534
 PCW  H162  H  HCH2  0   0.230  10.6132  17.2132   7.3976
 PCW  H171  H  HCH2  0   0.230  12.7732  17.6617   7.9262
 PCW  H172  H  HCH2  0   0.228  12.3242  19.2699   7.4301
 PCW  H181  H  HCH2  0   0.224  11.9581  19.8754   9.8655
 PCW  H182  H  HCH2  0   0.234  12.4139  18.2483  10.3025
 PCW  H19   H  H     0   0.228  14.7274  18.5893   9.5169
 PCW  H20   H  H     0   0.232  15.5960  20.7544   9.4383
 PCW  H211  H  HCH2  0   0.239  13.0132  21.9469  10.3140
 PCW  H212  H  HCH2  0   0.229  14.4105  22.7690   9.6675
 PCW  H221  H  HCH2  0   0.217  12.2099  21.4221   8.0480
 PCW  H222  H  HCH2  0   0.219  12.4261  23.1431   8.2645
 PCW  H231  H  HCH2  0   0.215  14.6359  23.0126   7.1013
 PCW  H232  H  HCH2  0   0.212  14.4076  21.2946   6.8556
 PCW  H241  H  HCH2  0   0.204  12.6243  23.4991   5.7086
 PCW  H242  H  HCH2  0   0.222  13.8785  22.6383   4.8467
 PCW  H251  H  HCH2  0   0.203  12.6187  20.4826   5.2261
 PCW  H252  H  HCH2  0   0.224  11.3579  21.3832   6.0336
 PCW  H261  H  HCH2  0   0.218  10.6084  20.9677   3.8213
 PCW  H262  H  HCH2  0   0.202  10.9188  22.6808   3.9502
 PCW  H271  H  HCH2  0   0.215  13.0873  22.3902   2.7427
 PCW  H272  H  HCH2  0   0.208  12.8363  20.6603   2.6973
 PCW  H281  H  HCH3  0   0.225  12.1800  21.7216   0.5252
 PCW  H282  H  HCH3  0   0.212  10.7719  20.9974   1.2976
 PCW  H283  H  HCH3  0   0.215  11.0141  22.7393   1.3654
 PCW  H321  H  HCH2  0   0.251   7.5291  14.3952   5.4848
 PCW  H322  H  HCH2  0   0.281   9.1511  14.4777   6.1353
 PCW  H331  H  HCH2  0   0.249   7.8960  14.6291   8.0668
 PCW  H332  H  HCH2  0   0.239   8.2344  16.3066   7.7611
 PCW  H341  H  HCH2  0   0.231   5.8960  16.4967   6.7160
 PCW  H342  H  HCH2  0   0.216   5.6501  14.8074   7.1221
 PCW  H351  H  HCH2  0   0.227   4.6129  16.0098   8.8842
 PCW  H352  H  HCH2  0   0.213   6.1210  15.4442   9.5669
 PCW  H361  H  HCH2  0   0.210   7.1233  17.7425   8.9959
 PCW  H362  H  HCH2  0   0.215   5.5222  18.2372   8.4914
 PCW  H371  H  HCH2  0   0.216   4.6966  17.7077  10.8450
 PCW  H372  H  HCH2  0   0.218   6.3549  17.3550  11.2927
 PCW  H381  H  HCH2  0   0.220   6.9909  19.6906  10.5123
 PCW  H382  H  HCH2  0   0.232   5.2926  20.0221  10.2639
 PCW  H39   H  H     0   0.229   4.8245  19.7115  12.7086
 PCW  H40   H  H     0   0.229   6.5117  20.4234  14.1738
 PCW  H411  H  HCH2  0   0.217   8.4248  20.3731  11.7547
 PCW  H412  H  HCH2  0   0.236   8.5683  21.3751  13.1775
 PCW  H421  H  HCH2  0   0.214   9.0098  19.3904  14.5855
 PCW  H422  H  HCH2  0   0.223   8.7000  18.3280  13.2301
 PCW  H431  H  HCH2  0   0.218  11.0988  18.5313  13.5933
 PCW  H432  H  HCH2  0   0.209  10.6676  19.1719  12.0264
 PCW  H441  H  HCH2  0   0.211  10.8578  21.4864  12.8598
 PCW  H442  H  HCH2  0   0.206  11.1065  20.9161  14.4953
 PCW  H451  H  HCH2  0   0.212  13.2217  19.8125  13.8073
 PCW  H452  H  HCH2  0   0.230  12.9730  20.3094  12.1513
 PCW  H461  H  HCH2  0   0.212  13.0028  22.7140  12.8730
 PCW  H462  H  HCH2  0   0.206  13.3315  22.2112  14.5158
 PCW  H471  H  HCH2  0   0.224  15.1283  21.6840  12.1047
 PCW  H472  H  HCH2  0   0.216  15.3639  22.9481  13.2912
 PCW  H481  H  HCH3  0   0.226  16.8624  21.0860  13.8320
 PCW  H482  H  HCH3  0   0.214  15.6286  21.1652  15.0860
 PCW  H483  H  HCH3  0   0.220  15.5375  19.9341  13.8310
 PCW  H1P   H  HOH1  0   0.507   8.0621  14.6465   1.4396
 PCW  C31   C  C     0   0.590   8.5744  16.2138   5.1143

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 PCW  C1   C2    single  1.516  0.020  1.516
 PCW  C1   O3P   single  1.428  0.020  1.428
 PCW  C1   H11   single  0.970  0.020  1.090
 PCW  C1   H12   single  0.970  0.020  1.090
 PCW  C2   C3    single  1.518  0.020  1.518
 PCW  C2   O2    single  1.430  0.020  1.430
 PCW  C2   H2    single  0.970  0.020  1.090
 PCW  C3   O3    single  1.424  0.020  1.424
 PCW  C3   H31   single  0.970  0.020  1.090
 PCW  C3   H32   single  0.970  0.020  1.090
 PCW  C4   C5    single  1.511  0.020  1.511
 PCW  C4   O4P   single  1.427  0.020  1.427
 PCW  C4   H41   single  0.970  0.020  1.090
 PCW  C4   H42   single  0.970  0.020  1.090
 PCW  C5   N     single  1.504  0.020  1.504
 PCW  C5   H51   single  0.970  0.020  1.090
 PCW  C5   H52   single  0.970  0.020  1.090
 PCW  C6   N     single  1.493  0.020  1.493
 PCW  C6   H61   single  0.970  0.020  1.090
 PCW  C6   H62   single  0.970  0.020  1.090
 PCW  C6   H63   single  0.970  0.020  1.090
 PCW  C7   N     single  1.492  0.020  1.492
 PCW  C7   H71   single  0.970  0.020  1.090
 PCW  C7   H72   single  0.970  0.020  1.090
 PCW  C7   H73   single  0.970  0.020  1.090
 PCW  C8   N     single  1.489  0.020  1.489
 PCW  C8   H81   single  0.970  0.020  1.090
 PCW  C8   H82   single  0.970  0.020  1.090
 PCW  C8   H83   single  0.970  0.020  1.090
 PCW  C11  C12   single  1.504  0.020  1.504
 PCW  C11  O3    single  1.336  0.020  1.336
 PCW  C11  O11   double  1.205  0.020  1.205
 PCW  C12  C13   single  1.529  0.020  1.529
 PCW  C12  H121  single  0.970  0.020  1.090
 PCW  C12  H122  single  0.970  0.020  1.090
 PCW  C13  C14   single  1.527  0.020  1.527
 PCW  C13  H131  single  0.970  0.020  1.090
 PCW  C13  H132  single  0.970  0.020  1.090
 PCW  C14  C15   single  1.524  0.020  1.524
 PCW  C14  H141  single  0.970  0.020  1.090
 PCW  C14  H142  single  0.970  0.020  1.090
 PCW  C15  C16   single  1.529  0.020  1.529
 PCW  C15  H151  single  0.970  0.020  1.090
 PCW  C15  H152  single  0.970  0.020  1.090
 PCW  C16  C17   single  1.534  0.020  1.534
 PCW  C16  H161  single  0.970  0.020  1.090
 PCW  C16  H162  single  0.970  0.020  1.090
 PCW  C17  C18   single  1.532  0.020  1.532
 PCW  C17  H171  single  0.970  0.020  1.090
 PCW  C17  H172  single  0.970  0.020  1.090
 PCW  C18  C19   single  1.497  0.020  1.497
 PCW  C18  H181  single  0.970  0.020  1.090
 PCW  C18  H182  single  0.970  0.020  1.090
 PCW  C19  C20   double  1.333  0.020  1.333
 PCW  C19  H19   single  0.930  0.020  1.080
 PCW  C20  C21   single  1.506  0.020  1.506
 PCW  C20  H20   single  0.930  0.020  1.080
 PCW  C21  C22   single  1.533  0.020  1.533
 PCW  C21  H211  single  0.970  0.020  1.090
 PCW  C21  H212  single  0.970  0.020  1.090
 PCW  C22  C23   single  1.524  0.020  1.524
 PCW  C22  H221  single  0.970  0.020  1.090
 PCW  C22  H222  single  0.970  0.020  1.090
 PCW  C23  C24   single  1.528  0.020  1.528
 PCW  C23  H231  single  0.970  0.020  1.090
 PCW  C23  H232  single  0.970  0.020  1.090
 PCW  C24  C25   single  1.525  0.020  1.525
 PCW  C24  H241  single  0.970  0.020  1.090
 PCW  C24  H242  single  0.970  0.020  1.090
 PCW  C25  C26   single  1.526  0.020  1.526
 PCW  C25  H251  single  0.970  0.020  1.090
 PCW  C25  H252  single  0.970  0.020  1.090
 PCW  C26  C27   single  1.525  0.020  1.525
 PCW  C26  H261  single  0.970  0.020  1.090
 PCW  C26  H262  single  0.970  0.020  1.090
 PCW  C27  C28   single  1.523  0.020  1.523
 PCW  C27  H271  single  0.970  0.020  1.090
 PCW  C27  H272  single  0.970  0.020  1.090
 PCW  C28  H281  single  0.970  0.020  1.090
 PCW  C28  H282  single  0.970  0.020  1.090
 PCW  C28  H283  single  0.970  0.020  1.090
 PCW  C31  C32   single  1.503  0.020  1.503
 PCW  C31  O2    single  1.335  0.020  1.335
 PCW  C31  O31   double  1.205  0.020  1.205
 PCW  C32  C33   single  1.536  0.020  1.536
 PCW  C32  H321  single  0.970  0.020  1.090
 PCW  C32  H322  single  0.970  0.020  1.090
 PCW  C33  C34   single  1.525  0.020  1.525
 PCW  C33  H331  single  0.970  0.020  1.090
 PCW  C33  H332  single  0.970  0.020  1.090
 PCW  C34  C35   single  1.528  0.020  1.528
 PCW  C34  H341  single  0.970  0.020  1.090
 PCW  C34  H342  single  0.970  0.020  1.090
 PCW  C35  C36   single  1.524  0.020  1.524
 PCW  C35  H351  single  0.970  0.020  1.090
 PCW  C35  H352  single  0.970  0.020  1.090
 PCW  C36  C37   single  1.523  0.020  1.523
 PCW  C36  H361  single  0.970  0.020  1.090
 PCW  C36  H362  single  0.970  0.020  1.090
 PCW  C37  C38   single  1.531  0.020  1.531
 PCW  C37  H371  single  0.970  0.020  1.090
 PCW  C37  H372  single  0.970  0.020  1.090
 PCW  C38  C39   single  1.495  0.020  1.495
 PCW  C38  H381  single  0.970  0.020  1.090
 PCW  C38  H382  single  0.970  0.020  1.090
 PCW  C39  C40   double  1.333  0.020  1.333
 PCW  C39  H39   single  0.930  0.020  1.080
 PCW  C40  C41   single  1.498  0.020  1.498
 PCW  C40  H40   single  0.930  0.020  1.080
 PCW  C41  C42   single  1.531  0.020  1.531
 PCW  C41  H411  single  0.970  0.020  1.090
 PCW  C41  H412  single  0.970  0.020  1.090
 PCW  C42  C43   single  1.526  0.020  1.526
 PCW  C42  H421  single  0.970  0.020  1.090
 PCW  C42  H422  single  0.970  0.020  1.090
 PCW  C43  C44   single  1.524  0.020  1.524
 PCW  C43  H431  single  0.970  0.020  1.090
 PCW  C43  H432  single  0.970  0.020  1.090
 PCW  C44  C45   single  1.524  0.020  1.524
 PCW  C44  H441  single  0.970  0.020  1.090
 PCW  C44  H442  single  0.970  0.020  1.090
 PCW  C45  C46   single  1.524  0.020  1.524
 PCW  C45  H451  single  0.970  0.020  1.090
 PCW  C45  H452  single  0.970  0.020  1.090
 PCW  C46  C47   single  1.526  0.020  1.526
 PCW  C46  H461  single  0.970  0.020  1.090
 PCW  C46  H462  single  0.970  0.020  1.090
 PCW  C47  C48   single  1.524  0.020  1.524
 PCW  C47  H471  single  0.970  0.020  1.090
 PCW  C47  H472  single  0.970  0.020  1.090
 PCW  C48  H481  single  0.970  0.020  1.090
 PCW  C48  H482  single  0.970  0.020  1.090
 PCW  C48  H483  single  0.970  0.020  1.090
 PCW  O1P  P     single  1.587  0.020  1.587
 PCW  O1P  H1P   single  0.850  0.020  0.980
 PCW  O2P  P     double  1.471  0.020  1.471
 PCW  O3P  P     single  1.594  0.020  1.594
 PCW  O4P  P     single  1.606  0.020  1.606

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 PCW  H12   C1   H11   107.04  3.000
 PCW  H12   C1   O3P   111.93  3.000
 PCW  H11   C1   O3P   106.59  3.000
 PCW  H12   C1   C2    110.63  3.000
 PCW  H11   C1   C2    108.40  3.000
 PCW  O3P   C1   C2    111.97  3.000
 PCW  H2    C2   O2    109.84  3.000
 PCW  H2    C2   C3    109.96  3.000
 PCW  O2    C2   C3    106.80  3.000
 PCW  H2    C2   C1    106.26  3.000
 PCW  O2    C2   C1    112.01  3.000
 PCW  C3    C2   C1    112.00  3.000
 PCW  H32   C3   H31   108.01  3.000
 PCW  H32   C3   O3    105.39  3.000
 PCW  H31   C3   O3    111.08  3.000
 PCW  H32   C3   C2    111.13  3.000
 PCW  H31   C3   C2    109.56  3.000
 PCW  O3    C3   C2    111.57  3.000
 PCW  H42   C4   H41   105.91  3.000
 PCW  H42   C4   O4P   107.05  3.000
 PCW  H41   C4   O4P   111.66  3.000
 PCW  H42   C4   C5    112.29  3.000
 PCW  H41   C4   C5    106.04  3.000
 PCW  O4P   C4   C5    113.69  3.000
 PCW  H52   C5   H51   107.70  3.000
 PCW  H52   C5   N     107.16  3.000
 PCW  H51   C5   N     106.25  3.000
 PCW  H52   C5   C4    111.00  3.000
 PCW  H51   C5   C4    107.18  3.000
 PCW  N     C5   C4    117.12  3.000
 PCW  H63   C6   H62   109.77  3.000
 PCW  H63   C6   H61   109.80  3.000
 PCW  H62   C6   H61   109.89  3.000
 PCW  H63   C6   N     109.00  3.000
 PCW  H62   C6   N     109.34  3.000
 PCW  H61   C6   N     109.02  3.000
 PCW  H73   C7   H72   110.17  3.000
 PCW  H73   C7   H71   109.13  3.000
 PCW  H72   C7   H71   109.57  3.000
 PCW  H73   C7   N     110.29  3.000
 PCW  H72   C7   N     109.34  3.000
 PCW  H71   C7   N     108.31  3.000
 PCW  H83   C8   H82   110.14  3.000
 PCW  H83   C8   H81   109.81  3.000
 PCW  H82   C8   H81   108.61  3.000
 PCW  H83   C8   N     109.45  3.000
 PCW  H82   C8   N     110.04  3.000
 PCW  H81   C8   N     108.78  3.000
 PCW  O11   C11  O3    123.00  3.000
 PCW  O11   C11  C12   124.64  3.000
 PCW  O3    C11  C12   112.33  3.000
 PCW  H122  C12  H121  106.02  3.000
 PCW  H122  C12  C13   111.31  3.000
 PCW  H121  C12  C13   109.18  3.000
 PCW  H122  C12  C11   110.37  3.000
 PCW  H121  C12  C11   105.72  3.000
 PCW  C13   C12  C11   113.79  3.000
 PCW  H132  C13  H131  105.85  3.000
 PCW  H132  C13  C14   108.27  3.000
 PCW  H131  C13  C14   109.85  3.000
 PCW  H132  C13  C12   108.35  3.000
 PCW  H131  C13  C12   109.47  3.000
 PCW  C14   C13  C12   114.66  3.000
 PCW  H142  C14  H141  105.48  3.000
 PCW  H142  C14  C15   108.81  3.000
 PCW  H141  C14  C15   110.18  3.000
 PCW  H142  C14  C13   109.21  3.000
 PCW  H141  C14  C13   107.37  3.000
 PCW  C15   C14  C13   115.33  3.000
 PCW  H152  C15  H151  105.91  3.000
 PCW  H152  C15  C16   108.47  3.000
 PCW  H151  C15  C16   108.32  3.000
 PCW  H152  C15  C14   109.83  3.000
 PCW  H151  C15  C14   108.94  3.000
 PCW  C16   C15  C14   114.98  3.000
 PCW  H162  C16  H161  105.81  3.000
 PCW  H162  C16  C17   107.98  3.000
 PCW  H161  C16  C17   110.26  3.000
 PCW  H162  C16  C15   107.42  3.000
 PCW  H161  C16  C15   110.04  3.000
 PCW  C17   C16  C15   114.88  3.000
 PCW  H172  C17  H171  105.50  3.000
 PCW  H172  C17  C18   108.91  3.000
 PCW  H171  C17  C18   107.77  3.000
 PCW  H172  C17  C16   109.20  3.000
 PCW  H171  C17  C16   108.98  3.000
 PCW  C18   C17  C16   115.96  3.000
 PCW  H182  C18  H181  105.96  3.000
 PCW  H182  C18  C19   109.53  3.000
 PCW  H181  C18  C19   110.55  3.000
 PCW  H182  C18  C17   108.71  3.000
 PCW  H181  C18  C17   110.79  3.000
 PCW  C19   C18  C17   111.15  3.000
 PCW  H19   C19  C20   117.69  3.000
 PCW  H19   C19  C18   115.57  3.000
 PCW  C20   C19  C18   126.68  3.000
 PCW  H20   C20  C21   116.17  3.000
 PCW  H20   C20  C19   117.21  3.000
 PCW  C21   C20  C19   126.61  3.000
 PCW  H212  C21  H211  105.80  3.000
 PCW  H212  C21  C22   108.82  3.000
 PCW  H211  C21  C22   108.82  3.000
 PCW  H212  C21  C20   108.73  3.000
 PCW  H211  C21  C20   110.31  3.000
 PCW  C22   C21  C20   114.03  3.000
 PCW  H222  C22  H221  106.08  3.000
 PCW  H222  C22  C23   109.31  3.000
 PCW  H221  C22  C23   109.79  3.000
 PCW  H222  C22  C21   108.91  3.000
 PCW  H221  C22  C21   108.88  3.000
 PCW  C23   C22  C21   113.59  3.000
 PCW  H232  C23  H231  106.12  3.000
 PCW  H232  C23  C24   109.04  3.000
 PCW  H231  C23  C24   108.94  3.000
 PCW  H232  C23  C22   109.33  3.000
 PCW  H231  C23  C22   108.85  3.000
 PCW  C24   C23  C22   114.25  3.000
 PCW  H242  C24  H241  105.95  3.000
 PCW  H242  C24  C25   109.67  3.000
 PCW  H241  C24  C25   109.09  3.000
 PCW  H242  C24  C23   108.19  3.000
 PCW  H241  C24  C23   109.71  3.000
 PCW  C25   C24  C23   113.92  3.000
 PCW  H252  C25  H251  105.85  3.000
 PCW  H252  C25  C26   107.93  3.000
 PCW  H251  C25  C26   109.31  3.000
 PCW  H252  C25  C24   109.37  3.000
 PCW  H251  C25  C24   109.32  3.000
 PCW  C26   C25  C24   114.68  3.000
 PCW  H262  C26  H261  105.72  3.000
 PCW  H262  C26  C27   109.36  3.000
 PCW  H261  C26  C27   108.74  3.000
 PCW  H262  C26  C25   109.36  3.000
 PCW  H261  C26  C25   108.47  3.000
 PCW  C27   C26  C25   114.80  3.000
 PCW  H272  C27  H271  106.07  3.000
 PCW  H272  C27  C28   109.66  3.000
 PCW  H271  C27  C28   109.17  3.000
 PCW  H272  C27  C26   109.20  3.000
 PCW  H271  C27  C26   110.32  3.000
 PCW  C28   C27  C26   112.23  3.000
 PCW  H283  C28  H282  107.39  3.000
 PCW  H283  C28  H281  107.57  3.000
 PCW  H282  C28  H281  107.63  3.000
 PCW  H283  C28  C27   111.03  3.000
 PCW  H282  C28  C27   111.23  3.000
 PCW  H281  C28  C27   111.79  3.000
 PCW  H322  C32  H321  106.49  3.000
 PCW  H322  C32  C33   109.60  3.000
 PCW  H321  C32  C33   110.21  3.000
 PCW  H322  C32  C31   106.72  3.000
 PCW  H321  C32  C31   109.13  3.000
 PCW  C33   C32  C31   114.34  3.000
 PCW  H332  C33  H331  105.39  3.000
 PCW  H332  C33  C34   110.66  3.000
 PCW  H331  C33  C34   108.12  3.000
 PCW  H332  C33  C32   109.23  3.000
 PCW  H331  C33  C32   107.18  3.000
 PCW  C34   C33  C32   115.70  3.000
 PCW  H342  C34  H341  106.64  3.000
 PCW  H342  C34  C35   109.20  3.000
 PCW  H341  C34  C35   108.96  3.000
 PCW  H342  C34  C33   108.35  3.000
 PCW  H341  C34  C33   110.87  3.000
 PCW  C35   C34  C33   112.62  3.000
 PCW  H352  C35  H351  106.08  3.000
 PCW  H352  C35  C36   110.00  3.000
 PCW  H351  C35  C36   108.79  3.000
 PCW  H352  C35  C34   109.39  3.000
 PCW  H351  C35  C34   109.42  3.000
 PCW  C36   C35  C34   112.92  3.000
 PCW  H362  C36  H361  106.03  3.000
 PCW  H362  C36  C37   109.42  3.000
 PCW  H361  C36  C37   108.43  3.000
 PCW  H362  C36  C35   108.65  3.000
 PCW  H361  C36  C35   110.04  3.000
 PCW  C37   C36  C35   113.97  3.000
 PCW  H372  C37  H371  106.45  3.000
 PCW  H372  C37  C38   109.26  3.000
 PCW  H371  C37  C38   109.64  3.000
 PCW  H372  C37  C36   109.46  3.000
 PCW  H371  C37  C36   110.12  3.000
 PCW  C38   C37  C36   111.77  3.000
 PCW  H382  C38  H381  106.06  3.000
 PCW  H382  C38  C39   109.50  3.000
 PCW  H381  C38  C39   110.92  3.000
 PCW  H382  C38  C37   108.58  3.000
 PCW  H381  C38  C37   108.65  3.000
 PCW  C39   C38  C37   112.88  3.000
 PCW  H39   C39  C40   117.83  3.000
 PCW  H39   C39  C38   115.27  3.000
 PCW  C40   C39  C38   126.88  3.000
 PCW  H40   C40  C41   115.14  3.000
 PCW  H40   C40  C39   117.67  3.000
 PCW  C41   C40  C39   127.17  3.000
 PCW  H412  C41  H411  106.00  3.000
 PCW  H412  C41  C42   109.50  3.000
 PCW  H411  C41  C42   109.06  3.000
 PCW  H412  C41  C40   108.94  3.000
 PCW  H411  C41  C40   111.26  3.000
 PCW  C42   C41  C40   111.90  3.000
 PCW  H422  C42  H421  106.14  3.000
 PCW  H422  C42  C43   108.83  3.000
 PCW  H421  C42  C43   109.73  3.000
 PCW  H422  C42  C41   108.61  3.000
 PCW  H421  C42  C41   109.32  3.000
 PCW  C43   C42  C41   113.92  3.000
 PCW  H432  C43  H431  105.74  3.000
 PCW  H432  C43  C44   109.11  3.000
 PCW  H431  C43  C44   109.01  3.000
 PCW  H432  C43  C42   109.17  3.000
 PCW  H431  C43  C42   108.64  3.000
 PCW  C44   C43  C42   114.79  3.000
 PCW  H442  C44  H441  105.99  3.000
 PCW  H442  C44  C45   109.22  3.000
 PCW  H441  C44  C45   108.97  3.000
 PCW  H442  C44  C43   109.60  3.000
 PCW  H441  C44  C43   110.01  3.000
 PCW  C45   C44  C43   112.83  3.000
 PCW  H452  C45  H451  105.74  3.000
 PCW  H452  C45  C46   109.24  3.000
 PCW  H451  C45  C46   110.21  3.000
 PCW  H452  C45  C44   109.58  3.000
 PCW  H451  C45  C44   108.99  3.000
 PCW  C46   C45  C44   112.83  3.000
 PCW  H462  C46  H461  105.91  3.000
 PCW  H462  C46  C47   109.28  3.000
 PCW  H461  C46  C47   108.77  3.000
 PCW  H462  C46  C45   109.38  3.000
 PCW  H461  C46  C45   108.73  3.000
 PCW  C47   C46  C45   114.42  3.000
 PCW  H472  C47  H471  106.22  3.000
 PCW  H472  C47  C48   109.11  3.000
 PCW  H471  C47  C48   109.37  3.000
 PCW  H472  C47  C46   108.69  3.000
 PCW  H471  C47  C46   109.06  3.000
 PCW  C48   C47  C46   114.10  3.000
 PCW  H483  C48  H482  107.52  3.000
 PCW  H483  C48  H481  107.18  3.000
 PCW  H482  C48  H481  107.55  3.000
 PCW  H483  C48  C47   111.98  3.000
 PCW  H482  C48  C47   111.23  3.000
 PCW  H481  C48  C47   111.16  3.000
 PCW  C8    N    C7    109.36  3.000
 PCW  C8    N    C6    108.72  3.000
 PCW  C7    N    C6    108.34  3.000
 PCW  C8    N    C5    111.13  3.000
 PCW  C7    N    C5    112.23  3.000
 PCW  C6    N    C5    106.94  3.000
 PCW  C31   O2   C2    118.65  3.000
 PCW  C11   O3   C3    117.69  3.000
 PCW  H1P   O1P  P     118.56  3.000
 PCW  P     O3P  C1    125.96  3.000
 PCW  P     O4P  C4    119.51  3.000
 PCW  O4P   P    O3P   106.87  3.000
 PCW  O4P   P    O2P   115.65  3.000
 PCW  O3P   P    O2P   109.79  3.000
 PCW  O4P   P    O1P   101.48  3.000
 PCW  O3P   P    O1P   107.00  3.000
 PCW  O2P   P    O1P   115.28  3.000
 PCW  O31   C31  O2    122.75  3.000
 PCW  O31   C31  C32   124.52  3.000
 PCW  O2    C31  C32   112.73  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 PCW  Var_01  C21   C20  C19  C18     1.91   0.0  2
 PCW  Var_02  C41   C40  C39  C38    -0.16   0.0  2
 PCW  Var_03  O1P   P    O3P  C1    -38.41  30.0  3
 PCW  Var_04  C32   C31  O2   C2    176.84  30.0  3
 PCW  Var_05  C12   C11  O3   C3    177.14  30.0  2
 PCW  Var_06  C6    N    C5   C4    176.09  30.0  3
 PCW  Var_07  C14   C13  C12  C11   -84.69  30.0  3
 PCW  Var_08  C15   C14  C13  C12    55.05  30.0  3
 PCW  Var_09  O3    C11  C12  C13   141.96  30.0  2
 PCW  Var_10  C16   C15  C14  C13   173.83  30.0  3
 PCW  Var_11  C17   C16  C15  C14   -73.39  30.0  3
 PCW  Var_12  C18   C17  C16  C15    94.40  30.0  3
 PCW  Var_13  C19   C18  C17  C16   179.25  30.0  3
 PCW  Var_14  C20   C19  C18  C17   103.96  30.0  3
 PCW  Var_15  C22   C21  C20  C19   -71.06  30.0  3
 PCW  Var_16  C23   C22  C21  C20   -58.08  30.0  3
 PCW  Var_17  C24   C23  C22  C21  -178.85  30.0  3
 PCW  Var_18  C25   C24  C23  C22   -63.09  30.0  3
 PCW  Var_19  C26   C25  C24  C23  -177.87  30.0  3
 PCW  Var_20  C27   C26  C25  C24    66.78  30.0  3
 PCW  Var_21  C28   C27  C26  C25   176.05  30.0  3
 PCW  Var_22  C34   C33  C32  C31    84.85  30.0  3
 PCW  Var_23  C35   C34  C33  C32  -179.14  30.0  3
 PCW  Var_24  O2    C31  C32  C33   -63.63  30.0  2
 PCW  Var_25  C36   C35  C34  C33    75.97  30.0  3
 PCW  Var_26  C37   C36  C35  C34  -173.23  30.0  3
 PCW  Var_27  C38   C37  C36  C35  -174.51  30.0  3
 PCW  Var_28  C39   C38  C37  C36  -173.67  30.0  3
 PCW  Var_29  C40   C39  C38  C37   112.93  30.0  3
 PCW  Var_30  C42   C41  C40  C39  -108.49  30.0  3
 PCW  Var_31  C43   C42  C41  C40   174.40  30.0  3
 PCW  Var_32  C44   C43  C42  C41    59.89  30.0  3
 PCW  Var_33  C45   C44  C43  C42   172.88  30.0  3
 PCW  Var_34  C46   C45  C44  C43   177.25  30.0  3
 PCW  Var_35  C47   C46  C45  C44  -177.15  30.0  3
 PCW  Var_36  C48   C47  C46  C45   -63.82  30.0  3
 PCW  Var_37  O4P   C4   C5   N      70.21  30.0  1
 PCW  Var_38  H61   C6   N    C5   -178.29  30.0  3
 PCW  Var_39  H71   C7   N    C5   -170.58  30.0  3
 PCW  Var_40  H81   C8   N    C5    173.67  30.0  3
 PCW  Var_41  H31   C3   O3   C11   -40.63  30.0  2
 PCW  Var_42  H281  C28  C27  C26   179.81  30.0  3
 PCW  Var_43  H481  C48  C47  C46  -174.48  30.0  3
 PCW  Var_44  H11   C1   O3P  P     135.01  30.0  2

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 PCW  chir_01  C2  C1   C3   O2   negativ
 PCW  chir_02  P   O2P  O3P  O4P  both

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 PCW  plan-1  C11  0.020
 PCW  plan-1  C12  0.020
 PCW  plan-1  O3   0.020
 PCW  plan-1  O11  0.020
 PCW  plan-2  C18  0.020
 PCW  plan-2  C19  0.020
 PCW  plan-2  C20  0.020
 PCW  plan-2  C21  0.020
 PCW  plan-2  H19  0.020
 PCW  plan-2  H20  0.020
 PCW  plan-3  C32  0.020
 PCW  plan-3  O2   0.020
 PCW  plan-3  O31  0.020
 PCW  plan-3  C31  0.020
 PCW  plan-4  C38  0.020
 PCW  plan-4  C39  0.020
 PCW  plan-4  C40  0.020
 PCW  plan-4  C41  0.020
 PCW  plan-4  H39  0.020
 PCW  plan-4  H40  0.020

